GENERAL INFO

Title: 000083357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.899330655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5361 -1.8192 -0.5119 1.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9658 -79.3409 -94.4146 -3.3406 2.6828 -2.3263

JOB |

Energies

Energy Value Units
SCF Done: -651.899325562 Eh
Zero-point correction 0.282787 Eh
Thermal correction to Energy 0.297091 Eh
Thermal correction to Enthalpy 0.298035 Eh
Thermal correction to Gibbs Free Energy 0.241600 Eh
Sum of electronic and zero-point Energies -651.616539 Eh
Sum of electronic and thermal Energies -651.602235 Eh
Sum of electronic and thermal Enthalpies -651.601291 Eh
Sum of electronic and thermal Free Energies -651.657725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 1.8641 -0.6193 1.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3055 -81.4647 -94.4968 -3.6473 -3.3608 1.1187

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